6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene

C17H12N8 — CID 118011440

IUPAC6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene
SMILESc1ncc2c(n1)N1c3ncnc4c3C(C1C2)C1Cc2cncnc2N41
InChIInChI=1S/C17H12N8/c1-8-3-18-5-20-14(8)24-10(1)12-11-2-9-4-19-6-21-15(9)25(11)17-13(12)16(24)22-7-23-17/h3-7,10-12H,1-2H2
InChIKeyXTJQEWWNAKRMEK-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.29
Rot. Bonds

About 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene

6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene (PubChem CID 118011440) has the molecular formula C17H12N8 and a molecular weight of 328.34 g/mol. Its IUPAC name is 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene.

Molecular Properties

Compound Name6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene
PubChem CID118011440
Molecular FormulaC17H12N8
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene
SMILESc1ncc2c(n1)N1c3ncnc4c3C(C1C2)C1Cc2cncnc2N41
InChIInChI=1S/C17H12N8/c1-8-3-18-5-20-14(8)24-10(1)12-11-2-9-4-19-6-21-15(9)25(11)17-13(12)16(24)22-7-23-17/h3-7,10-12H,1-2H2
InChIKeyXTJQEWWNAKRMEK-UHFFFAOYSA-N
XLogP1.29
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene?
The IUPAC name of 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene (CID 118011440) is 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene.
What is the SMILES notation for 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene?
The canonical SMILES for 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene is c1ncc2c(n1)N1c3ncnc4c3C(C1C2)C1Cc2cncnc2N41.
What is the InChIKey of 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene?
The InChIKey is XTJQEWWNAKRMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N8/c1-8-3-18-5-20-14(8)24-10(1)12-11-2-9-4-19-6-21-15(9)25(11)17-13(12)16(24)22-7-23-17/h3-7,10-12H,1-2H2.
What are the key properties of 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene?
6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene has a molecular weight of 328.34 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8,10,12,14,16,18,20-octazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-4,6,8,11(25),12,14,17,19,21-nonaene is sourced from PubChem (CID 118011440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).